Numerical aspect of large-scale electronic state calculation for flexible device material
| Autor: | Hiroto Imachi, Kohsuke Kakuda, Akiyoshi Kuwata, Takeo Hoshi, Hiroyuki Matsui, Takatoshi Fujita |
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| Jazyk: | angličtina |
| Rok vydání: | 2018 |
| Předmět: |
Condensed Matter - Materials Science
Scale (ratio) Computer science Property (programming) Applied Mathematics Numerical analysis General Engineering Mechanical engineering Materials Science (cond-mat.mtrl-sci) FOS: Physical sciences Context (language use) Numerical Analysis (math.NA) Computational Physics (physics.comp-ph) Measure (mathematics) FOS: Mathematics State (computer science) Mathematics - Numerical Analysis Wave function Physics - Computational Physics Eigendecomposition of a matrix |
| Popis: | Numerical aspects of large-scale electronic state calculation are explored on flexible organic device materials. Physical theory, numerical method and real application studies are discussed in the context of application-algorithm-architecture co-design. An application study was carried out for disordered organic thin film. Participation ratio, a measure for the spatial extension of electronic wavefunction is focused on, since it is crucial for device property. A data scientific research is reported for a classification problem of disordered organic polymers, in which participation ratio is used as descriptor. These application studies indicate the potential need of purpose-specific solvers for internal eigenpairs. 15 pages, 4 figures |
| Databáze: | OpenAIRE |
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